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Fix(input): validate contradictory final parameters - #7731

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Stardust0831:fix/input-final-validation
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Fix(input): validate contradictory final parameters#7731
Stardust0831 wants to merge 4 commits into
deepmodeling:developfrom
Stardust0831:fix/input-final-validation

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@Stardust0831 Stardust0831 commented Jul 31, 2026

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Summary

  • require explicit nspin=4 for noncollinear and spin-orbit calculations instead of silently resetting it
  • accept nbands_sto only as an integer from 1 to 100000 or all, without changing esolver_type
  • validate the final kpar/bndpar/solver configuration instead of resetting or clamping bndpar
  • update affected examples, regression inputs, and generated parameter documentation

These checks use the existing final check_value phase, after parameter finalization, without adding reset ordering or dependency machinery.

Refs #7719.

Tests

  • four focused CTest targets passed
  • behavior tests cover nbands_sto syntax and boundaries, all, valid and invalid spin, solver compatibility, process limits, and kpar * bndpar divisibility
  • the migrated noncollinear integration reference records the reproduced C_4h magnetic point group
  • generated metadata contains 519 parameters and matches the checked-in Markdown
  • repository governance check passed

@mohanchen mohanchen added Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Input&Output Suitable for coders without knowing too many DFT details labels Jul 31, 2026
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Stardust0831 marked this pull request as ready for review July 31, 2026 17:17
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Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Input&Output Suitable for coders without knowing too many DFT details

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